(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

C31H34Cl3N3O5S — CID 125062022

IUPAC(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H34Cl3N3O5S/c1-3-42-29-11-7-6-10-28(29)37(43(40,41)26-16-14-23(32)15-17-26)20-30(38)36(19-22-12-13-24(33)18-27(22)34)21(2)31(39)35-25-8-4-5-9-25/h6-7,10-18,21,25H,3-5,8-9,19-20H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyYZZUTIOCNYSKFB-OAQYLSRUSA-N
MW667.06 g/mol
LogP6.72
Rot. Bonds12

About (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (PubChem CID 125062022) has the molecular formula C31H34Cl3N3O5S and a molecular weight of 667.06 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
PubChem CID125062022
Molecular FormulaC31H34Cl3N3O5S
Molecular Weight667.06 g/mol
Exact Mass665.13
IUPAC Name(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C31H34Cl3N3O5S/c1-3-42-29-11-7-6-10-28(29)37(43(40,41)26-16-14-23(32)15-17-26)20-30(38)36(19-22-12-13-24(33)18-27(22)34)21(2)31(39)35-25-8-4-5-9-25/h6-7,10-18,21,25H,3-5,8-9,19-20H2,1-2H3,(H,35,39)/t21-/m1/s1
InChIKeyYZZUTIOCNYSKFB-OAQYLSRUSA-N
XLogP6.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.06
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125060512
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632829
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125094737
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125051714
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132646123
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529673
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125067986
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125102471
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132640421
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133261626
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132697422

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide (CID 125062022) is (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1Cl)[C@H](C)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
The InChIKey is YZZUTIOCNYSKFB-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H34Cl3N3O5S/c1-3-42-29-11-7-6-10-28(29)37(43(40,41)26-16-14-23(32)15-17-26)20-30(38)36(19-22-12-13-24(33)18-27(22)34)21(2)31(39)35-25-8-4-5-9-25/h6-7,10-18,21,25H,3-5,8-9,19-20H2,1-2H3,(H,35,39)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide has a molecular weight of 667.06 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125062022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).